Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4862180

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1c2ccc(Cl)cc2CC1CCCN1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862180
Phase Preclinical
Structure Type MOL
InChI Key QIWDESFBOGLASL-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.9
MW (Da)
3.69
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN3O
MW 369.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

Ki 12 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.64 8.635 2.3 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.11 7.61 7.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.51 7.51 30.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.1 7.1 79.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.27 6.27 533.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.73 5.73 1862.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.3 nM 8.64 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 2.344 nM 8.63 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 7.762 nM 8.11 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(4) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 30.9 nM 7.51 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 7 Ki = 78.0 nM 7.11 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(3) dopamine receptor Ki = 80.0 nM 7.1 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 79.43 nM 7.1 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 533.0 nM 6.27 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 537.03 nM 6.27 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2C Ki = 1875.0 nM 5.73 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 1862.09 nM 5.73 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388

Literature References

PubMed DOI Target Context # Activities
33582388 10.1016/j.ejmech.2021.113243 D(3) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 D(4) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 1A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2C 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 7 2
33582388 10.1016/j.ejmech.2021.113243 D(2) dopamine receptor 1
33582388 10.1016/j.ejmech.2021.113243 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine